N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide

C13H10ClN3O2 — CID 45028478

IUPACN-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide
SMILESC/C(=N\NC(=O)CC#N)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C13H10ClN3O2/c1-8(16-17-13(18)4-5-15)12-7-9-6-10(14)2-3-11(9)19-12/h2-3,6-7H,4H2,1H3,(H,17,18)/b16-8+
InChIKeyBWTHHXJHFJZTIK-LZYBPNLTSA-N
MW275.70 g/mol
LogP2.84
Rot. Bonds3

About N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide

N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide (PubChem CID 45028478) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide
PubChem CID45028478
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC NameN-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide
SMILESC/C(=N\NC(=O)CC#N)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C13H10ClN3O2/c1-8(16-17-13(18)4-5-15)12-7-9-6-10(14)2-3-11(9)19-12/h2-3,6-7H,4H2,1H3,(H,17,18)/b16-8+
InChIKeyBWTHHXJHFJZTIK-LZYBPNLTSA-N
XLogP2.84
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide (CID 45028478) is N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide is C/C(=N\NC(=O)CC#N)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide?
The InChIKey is BWTHHXJHFJZTIK-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-8(16-17-13(18)4-5-15)12-7-9-6-10(14)2-3-11(9)19-12/h2-3,6-7H,4H2,1H3,(H,17,18)/b16-8+.
What are the key properties of N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide?
N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide has a molecular weight of 275.70 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-chloro-1-benzofuran-2-yl)ethylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 45028478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).